(2R)-3-benzylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)-N-(2-pyridin-3-yl-3H-benzimidazol-5-yl)propanamide

C30H25N5O2S — CID 20862808

IUPAC(2R)-3-benzylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)-N-(2-pyridin-3-yl-3H-benzimidazol-5-yl)propanamide
SMILESO=C(Nc1ccc2nc(-c3cccnc3)[nH]c2c1)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C30H25N5O2S/c36-29(32-23-12-13-25-26(15-23)34-28(33-25)21-10-6-14-31-16-21)27(19-38-18-20-7-2-1-3-8-20)35-17-22-9-4-5-11-24(22)30(35)37/h1-16,27H,17-19H2,(H,32,36)(H,33,34)/t27-/m0/s1
InChIKeyPBNDAIDRUGBZBZ-MHZLTWQESA-N
MW519.63 g/mol
LogP5.52
Rot. Bonds8

About (2R)-3-benzylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)-N-(2-pyridin-3-yl-3H-benzimidazol-5-yl)propanamide

(2R)-3-benzylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)-N-(2-pyridin-3-yl-3H-benzimidazol-5-yl)propanamide (PubChem CID 20862808) has the molecular formula C30H25N5O2S and a molecular weight of 519.63 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)-N-(2-pyridin-3-yl-3H-benzimidazol-5-yl)propanamide.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)-N-(2-pyridin-3-yl-3H-benzimidazol-5-yl)propanamide
PubChem CID20862808
Molecular FormulaC30H25N5O2S
Molecular Weight519.63 g/mol
Exact Mass519.17
IUPAC Name(2R)-3-benzylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)-N-(2-pyridin-3-yl-3H-benzimidazol-5-yl)propanamide
SMILESO=C(Nc1ccc2nc(-c3cccnc3)[nH]c2c1)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C30H25N5O2S/c36-29(32-23-12-13-25-26(15-23)34-28(33-25)21-10-6-14-31-16-21)27(19-38-18-20-7-2-1-3-8-20)35-17-22-9-4-5-11-24(22)30(35)37/h1-16,27H,17-19H2,(H,32,36)(H,33,34)/t27-/m0/s1
InChIKeyPBNDAIDRUGBZBZ-MHZLTWQESA-N
XLogP5.52
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.63
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)-N-(2-pyridin-3-yl-3H-benzimidazol-5-yl)propanamide?
The IUPAC name of (2R)-3-benzylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)-N-(2-pyridin-3-yl-3H-benzimidazol-5-yl)propanamide (CID 20862808) is (2R)-3-benzylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)-N-(2-pyridin-3-yl-3H-benzimidazol-5-yl)propanamide.
What is the SMILES notation for (2R)-3-benzylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)-N-(2-pyridin-3-yl-3H-benzimidazol-5-yl)propanamide?
The canonical SMILES for (2R)-3-benzylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)-N-(2-pyridin-3-yl-3H-benzimidazol-5-yl)propanamide is O=C(Nc1ccc2nc(-c3cccnc3)[nH]c2c1)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O.
What is the InChIKey of (2R)-3-benzylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)-N-(2-pyridin-3-yl-3H-benzimidazol-5-yl)propanamide?
The InChIKey is PBNDAIDRUGBZBZ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H25N5O2S/c36-29(32-23-12-13-25-26(15-23)34-28(33-25)21-10-6-14-31-16-21)27(19-38-18-20-7-2-1-3-8-20)35-17-22-9-4-5-11-24(22)30(35)37/h1-16,27H,17-19H2,(H,32,36)(H,33,34)/t27-/m0/s1.
What are the key properties of (2R)-3-benzylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)-N-(2-pyridin-3-yl-3H-benzimidazol-5-yl)propanamide?
(2R)-3-benzylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)-N-(2-pyridin-3-yl-3H-benzimidazol-5-yl)propanamide has a molecular weight of 519.63 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)-N-(2-pyridin-3-yl-3H-benzimidazol-5-yl)propanamide is sourced from PubChem (CID 20862808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).